GENERAL INFO

Title: 000291460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N5O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1341.90563640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1077 -6.4607 -0.2945 9.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2495 -181.0284 -155.2202 -20.1191 -0.7698 3.3706

JOB |

Energies

Energy Value Units
SCF Done: -1341.90562124 Eh
Zero-point correction 0.303098 Eh
Thermal correction to Energy 0.327508 Eh
Thermal correction to Enthalpy 0.328452 Eh
Thermal correction to Gibbs Free Energy 0.245019 Eh
Sum of electronic and zero-point Energies -1341.602524 Eh
Sum of electronic and thermal Energies -1341.578113 Eh
Sum of electronic and thermal Enthalpies -1341.577169 Eh
Sum of electronic and thermal Free Energies -1341.660603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9875 6.5937 0.2134 9.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8171 -181.0957 -155.2274 19.6189 1.3670 2.5090

Report data Creative Commons License
This HTML file Creative Commons License